2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid

C11H15N3O3S — CID 43356357

IUPAC2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid
SMILESCSc1nc(C)nc(C)c1C(=O)N(C)CC(=O)O
InChIInChI=1S/C11H15N3O3S/c1-6-9(10(18-4)13-7(2)12-6)11(17)14(3)5-8(15)16/h5H2,1-4H3,(H,15,16)
InChIKeyRNNTVMXKVJBLRY-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.97
Rot. Bonds4

About 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid

2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid (PubChem CID 43356357) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid
PubChem CID43356357
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid
SMILESCSc1nc(C)nc(C)c1C(=O)N(C)CC(=O)O
InChIInChI=1S/C11H15N3O3S/c1-6-9(10(18-4)13-7(2)12-6)11(17)14(3)5-8(15)16/h5H2,1-4H3,(H,15,16)
InChIKeyRNNTVMXKVJBLRY-UHFFFAOYSA-N
XLogP0.97
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid?
The IUPAC name of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid (CID 43356357) is 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid is CSc1nc(C)nc(C)c1C(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid?
The InChIKey is RNNTVMXKVJBLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-6-9(10(18-4)13-7(2)12-6)11(17)14(3)5-8(15)16/h5H2,1-4H3,(H,15,16).
What are the key properties of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid?
2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid has a molecular weight of 269.33 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]acetic acid is sourced from PubChem (CID 43356357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).